A real neural network state for quantum chemistry
- URL: http://arxiv.org/abs/2301.03755v1
- Date: Tue, 10 Jan 2023 02:21:40 GMT
- Title: A real neural network state for quantum chemistry
- Authors: Yangjun Wu, Xiansong Xu, Dario Poletti, Yi Fan, Chu Guo, Honghui Shang
- Abstract summary: The Boltzmann machine (RBM) has been successfully applied to solve the many-electron Schr$ddottexto$dinger equation.
We propose a single-layer fully connected neural network adapted from RBM and apply it to study ab initio quantum chemistry problems.
- Score: 1.9363665969803923
- License: http://creativecommons.org/licenses/by/4.0/
- Abstract: The restricted Boltzmann machine (RBM) has been successfully applied to solve
the many-electron Schr$\ddot{\text{o}}$dinger equation. In this work we propose
a single-layer fully connected neural network adapted from RBM and apply it to
study ab initio quantum chemistry problems. Our contribution is two-fold: 1)
our neural network only uses real numbers to represent the real electronic wave
function, while we obtain comparable precision to RBM for various prototypical
molecules; 2) we show that the knowledge of the Hartree-Fock reference state
can be used to systematically accelerate the convergence of the variational
Monte Carlo algorithm as well as to increase the precision of the final energy.
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